methyl 4-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}carbamoyl)butanoate

• ChemBase编号: 709319
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(nc(c(cn1)C(NC(=O)CCCC(=O)OC)C)C)N1CCCCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-15(22-18(25)10-9-11-19(26)27-3)17-14-21-20(23-16(17)2)24-12-7-5-4-6-8-13-24/h14-15H,4-13H2,1-3H3,(H,22,25)
• InChIKey: IFTRXMJBARVDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}carbamoyl)butanoate
• 别名: methyl 5-({1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}amino)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.21686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4752536
• LogD (pH = 7.4): 2.4838438
• Log P: 2.4839544
• 摩尔折射率: 105.6318 cm^3
• 极化性: 40.325275 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.21
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7